Materials Data on CO3 by Materials Project

doi:10.17188/1317021

Title: Materials Data on CO3 by Materials Project

Dataset
Other Related Research

Abstract

CO3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one methane molecule and one O2 sheet oriented in the (0, 0, 1) direction. In the O2 sheet, there are two inequivalent O sites. In the first O site, O is bonded in a square co-planar geometry to four equivalent O atoms. All O–O bond lengths are 1.77 Å. In the second O site, O is bonded in a distorted linear geometry to two equivalent O atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-995196

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CO3; C-O

OSTI Identifier:: 1317021

DOI:: https://doi.org/10.17188/1317021

Citation Formats


                    The Materials Project. Materials Data on CO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317021.

Copy to clipboard


                    The Materials Project. Materials Data on CO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317021

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317021.  https://www.osti.gov/servlets/purl/1317021. Pub date:Mon Jul 20 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1317021,

  title        = {Materials Data on CO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CO3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one methane molecule and one O2 sheet oriented in the (0, 0, 1) direction. In the O2 sheet, there are two inequivalent O sites. In the first O site, O is bonded in a square co-planar geometry to four equivalent O atoms. All O–O bond lengths are 1.77 Å. In the second O site, O is bonded in a distorted linear geometry to two equivalent O atoms.},

  doi          = {10.17188/1317021},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1317021

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Co3(P3O10)2 (SG:20) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Co3(PO4)4 by Materials Project

Dataset The Materials Project

Co3(PO4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.82–1.95 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share cornersmore »« less
Materials Data on Co3(SnS)2 by Materials Project

Dataset The Materials Project

Co3Sn2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co is bonded in a distorted linear geometry to four Sn and two equivalent S atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Co–Sn bond lengths. Both Co–S bond lengths are 2.16 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Co and two equivalent S atoms to form SnCo6S2 hexagonal bipyramids that share corners with six equivalent SnCo6S2 hexagonal bipyramids and edges with six equivalent SnCo6 cuboctahedra. Both Sn–S bond lengths are 2.89 Å.more »« less
Materials Data on Co3(PO4)2 by Materials Project

Dataset The Materials Project

Co3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 2.00–2.26 Å. In the second Co2+ site, Co2+ is bonded to six O2-more »« less
Materials Data on CoH6(CO3)2 (SG:14) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Similar Records